1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline

C156H247N13O4S2 — CID 159853995

About 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline

1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline (PubChem CID 159853995) has the molecular formula C156H247N13O4S2 and a molecular weight of 2432.91 g/mol. Its IUPAC name is 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline.

Molecular Properties

• Compound Name: 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline
• PubChem CID: 159853995
• Molecular Formula: C156H247N13O4S2
• Molecular Weight: 2432.91 g/mol
• Exact Mass: 2430.90
• IUPAC Name: 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline
• SMILES: C1=Nc2ccccc2C1.C1=Nc2nccnc2C1.C=C1c2ccccc2C(=O)N1C(C)C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.O=C1CC(=O)c2ccccc21.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C12H13NO.2C9H7N.C9H6O2.2C8H6N2.C8H7N.C8H6S.C7H5NO.C7H5NS.C6H5N3.10C4H10.C3H8.11C2H6/c1-8(2)13-9(3)10-6-4-5-7-11(10)12(13)14;2*1-2-6-9-8(4-1)5-3-7-10-9;10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;10*1-4(2)3;1-3-2;11*1-2/h4-8H,3H2,1-2H3;2*1-7H;1-4H,5H2;2*1-6H;1-4,6H,5H2;1-6H;2*1-5H;2-4H,1H2;10*4H,1-3H3;3H2,1-2H3;11*1-2H3
• InChIKey: NQHHLDLXEQJMAS-UHFFFAOYSA-N
• XLogP: 50.74
• TPSA: 221.21 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 1
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2432.91
LogP ≤ 5	50.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline?

The IUPAC name of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline (CID 159853995) is 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline.

What is the SMILES notation for 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline?

The canonical SMILES for 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline is C1=Nc2ccccc2C1.C1=Nc2nccnc2C1.C=C1c2ccccc2C(=O)N1C(C)C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.O=C1CC(=O)c2ccccc21.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline?

The InChIKey is NQHHLDLXEQJMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.2C9H7N.C9H6O2.2C8H6N2.C8H7N.C8H6S.C7H5NO.C7H5NS.C6H5N3.10C4H10.C3H8.11C2H6/c1-8(2)13-9(3)10-6-4-5-7-11(10)12(13)14;2*1-2-6-9-8(4-1)5-3-7-10-9;10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;10*1-4(2)3;1-3-2;11*1-2/h4-8H,3H2,1-2H3;2*1-7H;1-4H,5H2;2*1-6H;1-4,6H,5H2;1-6H;2*1-5H;2-4H,1H2;10*4H,1-3H3;3H2,1-2H3;11*1-2H3.

What are the key properties of 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline?

1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline has a molecular weight of 2432.91 g/mol, XLogP of 50.74, 1 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;cinnoline;ethane;indene-1,3-dione;3H-indole;3-methylidene-2-propan-2-ylisoindol-1-one;decakis(2-methylpropane);propane;7H-pyrrolo[2,3-b]pyrazine;quinoline;quinoxaline is sourced from PubChem (CID 159853995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).